[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate

C11H11N5O3 — CID 2849198

IUPAC[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2nonc2N)cc1
InChIInChI=1S/C11H11N5O3/c1-6-2-4-7(5-3-6)11(17)18-15-9(12)8-10(13)16-19-14-8/h2-5H,1H3,(H2,12,15)(H2,13,16)
InChIKeySKRRICRMAHOXOU-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.44
Rot. Bonds3

About [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate

[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate (PubChem CID 2849198) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate
PubChem CID2849198
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2nonc2N)cc1
InChIInChI=1S/C11H11N5O3/c1-6-2-4-7(5-3-6)11(17)18-15-9(12)8-10(13)16-19-14-8/h2-5H,1H3,(H2,12,15)(H2,13,16)
InChIKeySKRRICRMAHOXOU-UHFFFAOYSA-N
XLogP0.44
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate?
The IUPAC name of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate (CID 2849198) is [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate?
The canonical SMILES for [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)ON=C(N)c2nonc2N)cc1.
What is the InChIKey of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate?
The InChIKey is SKRRICRMAHOXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-6-2-4-7(5-3-6)11(17)18-15-9(12)8-10(13)16-19-14-8/h2-5H,1H3,(H2,12,15)(H2,13,16).
What are the key properties of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate?
[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate has a molecular weight of 261.24 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 2849198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).